methyl (E)-5-methylsulfanylpent-2-enoate

C7H12O2S — CID 15864764

IUPACmethyl (E)-5-methylsulfanylpent-2-enoate
SMILESCOC(=O)/C=C/CCSC
InChIInChI=1S/C7H12O2S/c1-9-7(8)5-3-4-6-10-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeySFPFNAYEXIOMRR-HWKANZROSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds4

About methyl (E)-5-methylsulfanylpent-2-enoate

methyl (E)-5-methylsulfanylpent-2-enoate (PubChem CID 15864764) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl (E)-5-methylsulfanylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-methylsulfanylpent-2-enoate
PubChem CID15864764
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl (E)-5-methylsulfanylpent-2-enoate
SMILESCOC(=O)/C=C/CCSC
InChIInChI=1S/C7H12O2S/c1-9-7(8)5-3-4-6-10-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeySFPFNAYEXIOMRR-HWKANZROSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-methylsulfanylpent-2-enoate?
The IUPAC name of methyl (E)-5-methylsulfanylpent-2-enoate (CID 15864764) is methyl (E)-5-methylsulfanylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-methylsulfanylpent-2-enoate?
The canonical SMILES for methyl (E)-5-methylsulfanylpent-2-enoate is COC(=O)/C=C/CCSC.
What is the InChIKey of methyl (E)-5-methylsulfanylpent-2-enoate?
The InChIKey is SFPFNAYEXIOMRR-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)5-3-4-6-10-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-5-methylsulfanylpent-2-enoate?
methyl (E)-5-methylsulfanylpent-2-enoate has a molecular weight of 160.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-methylsulfanylpent-2-enoate is sourced from PubChem (CID 15864764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).